Spectrum CCMSLIB00000081279 for 4'-Methylgenistein (Biochanin A)

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
491-80-5
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
C16H12O5
284.068473484
O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3
WUADCCWRTIWANL-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
284.069
1
f.rsilva/q_tof_25_05/gnps_4_Methylgenistein_pos_MplusH.mgf;
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
3.1727899300327578
0.8110356011788116
285.075
[M+H]+
5.063523634103896 ppm
-0.0014434839999921678 Da